Detailed information for compound 1608387

Basic information

Technical information
  • TDR Targets ID: 1608387
  • Name: 6-acetyl-6-hydroxy-1,2,3,4-tetra(phenyl)bicyc lo[2.2.1]hept-2-en-7-one
  • MW: 470.558 | Formula: C33H26O3
  • H donors: 1 H acceptors: 3 LogP: 4.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)C1(O)CC2(C(=O)C1(c1ccccc1)C(=C2c1ccccc1)c1ccccc1)c1ccccc1
  • InChi: 1S/C33H26O3/c1-23(34)32(36)22-31(26-18-10-4-11-19-26)28(24-14-6-2-7-15-24)29(25-16-8-3-9-17-25)33(32,30(31)35)27-20-12-5-13-21-27/h2-21,36H,22H2,1H3
  • InChiKey: LYJAFKZHIMTMBN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-acetyl-6-hydroxy-1,2,3,4-tetra(phenyl)-7-bicyclo[2.2.1]hept-2-enone
  • 6-ethanoyl-6-hydroxy-1,2,3,4-tetra(phenyl)bicyclo[2.2.1]hept-2-en-7-one
  • 5-Acetyl-5-hydroxy-1,2,3,4-tetraphenylbicyclo[2.2.1]hept-2-en-7-one
  • AIDS-132967
  • AIDS132967
  • NSC627874
  • NCI60_008943

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0191 0.0406 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0064 0.0088 0.0088
Schistosoma mansoni rap gtpase-activating protein 0.1186 0.2896 0.2896
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.12 0.2932 0.3203
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0035 0.0015 0.0015
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0152 0.0309 0.031
Trichomonas vaginalis PIKK family atypical protein kinase 0.0064 0.0088 0.1803
Echinococcus multilocularis Smad4 0.0035 0.0015 0.0017
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0061 0.0061
Brugia malayi MH1 domain containing protein 0.0035 0.0015 0.0015
Trichomonas vaginalis PIKK family atypical protein kinase 0.0103 0.0186 0.4327
Trichomonas vaginalis PIKK family atypical protein kinase 0.0152 0.0308 0.7477
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.009 0.0154 0.0471
Loa Loa (eye worm) RNA binding protein 0.0071 0.0105 0.0106
Trichomonas vaginalis PIKK family atypical protein kinase 0.0114 0.0214 0.5037
Echinococcus multilocularis smad 0.0035 0.0015 0.0017
Trichomonas vaginalis PIKK family atypical protein kinase 0.0128 0.0249 0.594
Echinococcus granulosus smad 0.0035 0.0015 0.0015
Trichomonas vaginalis PIKK family atypical protein kinase 0.0064 0.0088 0.1803
Trichomonas vaginalis PIKK family atypical protein kinase 0.0064 0.0088 0.1803
Echinococcus multilocularis 0.2838 0.7032 0.7682
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.12 0.2932 0.2943
Loa Loa (eye worm) TAR-binding protein 0.0071 0.0105 0.0106
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0191 0.0406 0.1346
Entamoeba histolytica hypothetical protein 0.0152 0.0309 0.7488
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0191 0.0406 0.0406
Loa Loa (eye worm) MH2 domain-containing protein 0.0035 0.0015 0.0015
Schistosoma mansoni serine/threonine protein kinase 0.12 0.2932 0.2932
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0105 0.0105
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1186 0.2896 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0152 0.0308 0.7477
Loa Loa (eye worm) hypothetical protein 0.0105 0.0192 0.0193
Loa Loa (eye worm) hypothetical protein 0.1186 0.2896 0.2907
Schistosoma mansoni protein kinase 0.2838 0.7032 0.7032
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.0105 0.0106
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0035 0.0015 0.0017
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0064 0.0088 0.0243
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0191 0.0406 0.0443
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0036 0.0019 0.0019
Echinococcus granulosus tar DNA binding protein 0.0071 0.0105 0.0106
Trichomonas vaginalis PIKK family atypical protein kinase 0.0191 0.0406 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0064 0.0088 0.0089
Loa Loa (eye worm) hypothetical protein 0.0053 0.0061 0.0061
Brugia malayi RNA binding protein 0.0071 0.0105 0.0105
Brugia malayi MH2 domain containing protein 0.0511 0.1207 0.1207
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.1186 0.2896 0.2896
Loa Loa (eye worm) hypothetical protein 0.1186 0.2896 0.2907
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0105 0.0105
Trypanosoma cruzi target of rapamycin kinase 3 0.0152 0.0309 0.1008
Trichomonas vaginalis PIKK family atypical protein kinase 0.0142 0.0284 0.684
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0191 0.0406 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0036 0.0019 0.0019
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.12 0.2932 0.2943
Toxoplasma gondii target of rapamycin (TOR), putative 0.0142 0.0284 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.12 0.2932 0.3203
Onchocerca volvulus 0.1186 0.2896 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0191 0.0406 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0113 0.0211 0.4963
Trichomonas vaginalis PIKK family atypical protein kinase 0.0103 0.0186 0.4316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0142 0.0284 0.684
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0191 0.0406 0.0407
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0105 0.0105
Echinococcus granulosus microtubule associated protein 2 0.3686 0.9155 0.9188
Trichomonas vaginalis PIKK family atypical protein kinase 0.0103 0.0186 0.4316
Schistosoma mansoni microtubule-associated protein tau 0.3686 0.9155 0.9155
Loa Loa (eye worm) MH2 domain-containing protein 0.0511 0.1207 0.1211
Loa Loa (eye worm) MH1 domain-containing protein 0.0035 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0039 0.0026 0.0026
Loa Loa (eye worm) phosphatidylinositol 3 0.0191 0.0406 0.0407
Schistosoma mansoni protein kinase 0.4024 1 1
Loa Loa (eye worm) hypothetical protein 0.1186 0.2896 0.2907
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0238 0.5673
Echinococcus granulosus Smad4 0.0035 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.004 0.0029 0.0029
Echinococcus granulosus mothers against decapentaplegic 5 0.0035 0.0015 0.0015
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0061 0.0061
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0152 0.0309 0.6934
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.0105 0.0105
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0064 0.0088 0.0097
Brugia malayi Smad1 0.0035 0.0015 0.0015
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0064 0.0088 0.0088
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0064 0.0088 0.0089
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0191 0.0406 0.0406
Echinococcus multilocularis tar DNA binding protein 0.0071 0.0105 0.0115
Schistosoma mansoni fkbp-rapamycin associated protein 0.0036 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0036 0.0019 0.0019
Brugia malayi hypothetical protein 0.1186 0.2896 0.2896
Trichomonas vaginalis PIKK family atypical protein kinase 0.0051 0.0056 0.0976
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0036 0.0019 0.0019
Trichomonas vaginalis PIKK family atypical protein kinase 0.0142 0.0284 0.684
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0064 0.0088 0.0243
Trichomonas vaginalis PIKK family atypical protein kinase 0.0142 0.0284 0.684
Trichomonas vaginalis PIKK family atypical protein kinase 0.0142 0.0284 0.684
Trichomonas vaginalis PIKK family atypical protein kinase 0.0152 0.0308 0.7477
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0191 0.0406 0.1346
Schistosoma mansoni protein kinase 0.12 0.2932 0.2932
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.1186 0.2896 0.2896
Echinococcus multilocularis mothers against decapentaplegic 5 0.0035 0.0015 0.0017
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0079 0.0127 0.0376
Giardia lamblia GTOR 0.0191 0.0406 0.5
Schistosoma mansoni smad1 5 8 and 0.0035 0.0015 0.0015
Onchocerca volvulus 0.0105 0.0192 0.0662
Echinococcus multilocularis tumor protein p63 0.0719 0.1729 0.1888
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0064 0.0088 0.0243
Echinococcus multilocularis serine protein kinase ATM 0.0036 0.0019 0.002
Schistosoma mansoni hypothetical protein 0.0036 0.0019 0.0019
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0191 0.0406 0.1346
Schistosoma mansoni Smad4 0.0035 0.0015 0.0015
Echinococcus granulosus serine:threonine protein kinase mig 15 0.401 0.9964 1
Echinococcus granulosus protein kinase 0.2838 0.7032 0.7058
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.12 0.2932 0.3203
Trichomonas vaginalis PIKK family atypical protein kinase 0.0142 0.0284 0.684
Toxoplasma gondii non-specific serine/threonine protein kinase 0.004 0.0029 0.039
Trichomonas vaginalis PIKK family atypical protein kinase 0.0113 0.0211 0.4963
Brugia malayi Temporarily assigned gene name protein 59 0.1186 0.2896 0.2896
Schistosoma mansoni hypothetical protein 0.1186 0.2896 0.2896
Loa Loa (eye worm) hypothetical protein 0.401 0.9964 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0019 0.0019
Schistosoma mansoni vam6/vps39 related 0.1186 0.2896 0.2896
Echinococcus granulosus serine protein kinase ATM 0.0036 0.0019 0.0019
Trichomonas vaginalis PIKK family atypical protein kinase 0.0103 0.0186 0.4327
Echinococcus granulosus tumor protein p63 0.0719 0.1729 0.1735
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0029 0.0266
Trypanosoma brucei Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1186 0.2896 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0142 0.0284 0.684
Echinococcus multilocularis GTPase activating Rap:RanGAP domain 3 0.1186 0.2896 0.3163
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0191 0.0406 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0103 0.0186 0.4327
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0105 0.0105
Trichomonas vaginalis PIKK family atypical protein kinase 0.0064 0.0088 0.1803
Trichomonas vaginalis PIKK family atypical protein kinase 0.0114 0.0214 0.5037
Echinococcus granulosus GTPase activating Rap:RanGAP domain 3 0.1186 0.2896 0.2907
Trichomonas vaginalis PIKK family atypical protein kinase 0.0152 0.0308 0.7477
Brugia malayi Protein kinase domain containing protein 0.12 0.2932 0.2932
Trichomonas vaginalis PIKK family atypical protein kinase 0.0103 0.0186 0.4327
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0152 0.0309 0.0337
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.0336 0.8197
Schistosoma mansoni transcription factor LCR-F1 0.0152 0.0309 0.0309
Entamoeba histolytica hypothetical protein 0.0152 0.0309 0.7488
Entamoeba histolytica hypothetical protein 0.0152 0.0309 0.7488
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0064 0.0088 0.0243
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0036 0.0019 0.002
Echinococcus multilocularis microtubule associated protein 2 0.3686 0.9155 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0152 0.0309 0.1008
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.12 0.2932 0.2943
Schistosoma mansoni smad1 5 8 and 0.0035 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0036 0.0019 0.0019
Echinococcus granulosus TGF beta signal transducer SmadC 0.0035 0.0015 0.0015
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0191 0.0406 1
Entamoeba histolytica hypothetical protein 0.0152 0.0309 0.7488
Loa Loa (eye worm) Smad1 0.0035 0.0015 0.0015
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.12 0.2932 0.2943
Schistosoma mansoni hypothetical protein 0.0152 0.0309 0.0309
Echinococcus granulosus Vam6:Vps39 protein 0.1186 0.2896 0.2907
Brugia malayi MH2 domain containing protein 0.0035 0.0015 0.0015
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0036 0.0019 0.0019
Trichomonas vaginalis PIKK family atypical protein kinase 0.0103 0.0186 0.4316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0152 0.0308 0.7477
Schistosoma mansoni cellular tumor antigen P53 0.0105 0.0192 0.0192
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0105 0.0105
Brugia malayi MH1 domain containing protein 0.0035 0.0015 0.0015
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0061 0.0061
Brugia malayi TAR-binding protein 0.0071 0.0105 0.0105
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.2838 0.7032 0.7058
Schistosoma mansoni smad 0.0035 0.0015 0.0015
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1186 0.2896 1
Schistosoma mansoni smad1 5 8 and 0.0035 0.0015 0.0015
Brugia malayi MH2 domain containing protein 0.0035 0.0015 0.0015
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0191 0.0406 0.1346
Schistosoma mansoni serine/threonine protein kinase 0.12 0.2932 0.2932
Trichomonas vaginalis PIKK family atypical protein kinase 0.0064 0.0088 0.1803
Loa Loa (eye worm) transcription factor SMAD2 0.0511 0.1207 0.1211
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0191 0.0406 1
Brugia malayi hypothetical protein 0.0152 0.0309 0.0309
Trichomonas vaginalis PIKK family atypical protein kinase 0.0114 0.0214 0.5037

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.531 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.436 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.357 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.233 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.092 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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